Quercetin 3-O-xylosyl-glucuronide
PubChem CID: 157009733
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| Compound Synonyms | Quercetin 3-O-xylosyl-glucuronide, DTXSID801341586 |
|---|---|
| Topological Polar Surface Area | 283.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Description | Quercetin 3-o-xylosyl-glucuronide is a member of the class of compounds known as flavonoid-3-o-glucuronides. Flavonoid-3-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Quercetin 3-o-xylosyl-glucuronide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-xylosyl-glucuronide can be found in a number of food items such as summer grape, common grape, rubus (blackberry, raspberry), and highbush blueberry, which makes quercetin 3-o-xylosyl-glucuronide a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | True |
| Molecular Formula | C26H26O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKHSNOLJPXJJMD-GQDNDFQBSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 7.0 |
| Synonyms | Quercetin 3-xylosylglucuronide |
| Compound Name | Quercetin 3-O-xylosyl-glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.117 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 610.117 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7075062372093046 |
| Inchi | InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O[C@H]5[C@@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all